3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid

C14H17BrO3 — CID 79418749

IUPAC3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1Br)C1CCOCC1
InChIInChI=1S/C14H17BrO3/c15-13-4-2-1-3-11(13)9-12(14(16)17)10-5-7-18-8-6-10/h1-4,10,12H,5-9H2,(H,16,17)
InChIKeyOBQAGLLTIKRYQQ-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.12
Rot. Bonds4

About 3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid

3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid (PubChem CID 79418749) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid
PubChem CID79418749
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1Br)C1CCOCC1
InChIInChI=1S/C14H17BrO3/c15-13-4-2-1-3-11(13)9-12(14(16)17)10-5-7-18-8-6-10/h1-4,10,12H,5-9H2,(H,16,17)
InChIKeyOBQAGLLTIKRYQQ-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromophenyl)-2-(2-hydroxycyclopentyl)propanoic acid
CID 79418176
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CID 79418747
3-(2-bromophenyl)-2-(3-ethylcyclohexyl)propanoic acid
CID 79418826
N-[2-(2-bromophenyl)-1-(oxan-4-yl)ethyl]propan-1-amine
CID 63936289
3-(2-bromo-4-fluorophenyl)-2-cyclopentylpropanoic acid
CID 112569192
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
2-(2-bromophenyl)-1-(oxolan-3-yl)ethanone
CID 63564355
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-(2-hydroxyphenyl)-2-(oxan-4-yl)acetic acid
CID 105497526
2-cyclohexyl-3-(2-methoxyphenyl)propanoic acid
CID 79418094
(2R)-2-(oxan-4-yl)butanedioic acid
CID 129389221
2-amino-3-(2-bromophenyl)propanamide
CID 15926062

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid?
The IUPAC name of 3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid (CID 79418749) is 3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid?
The canonical SMILES for 3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid is O=C(O)C(Cc1ccccc1Br)C1CCOCC1.
What is the InChIKey of 3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid?
The InChIKey is OBQAGLLTIKRYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-13-4-2-1-3-11(13)9-12(14(16)17)10-5-7-18-8-6-10/h1-4,10,12H,5-9H2,(H,16,17).
What are the key properties of 3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid?
3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid has a molecular weight of 313.19 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 79418749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).